Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Target: 12Links: 16
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10745
- Core Entity Id
- 15105
- Source Entity Count
- 1
- Preferred Name
- Androstane
- Name En
- Pubchem Id
- 6857536
- Smiles Canonical
- CC12CCCC1C3CCC4CCCCC4(C3CC2)C
- Molecular Formula
- C19H32
- Molecular Weight
- 260.4650
- Inchikey
- QZLYKIGBANMMBK-FZFXZXLVSA-N
- Inchi
- InChI=1S/C19H32/c1-18-11-5-7-16(18)15-9-8-14-6-3-4-12-19(14,2)17(15)10-13-18/h14-17H,3-13H2,1-2H3/t14?,15-,16-,17-,18-,19-/m0/s1
- Isomeric Smiles
- C[C@@]12CCC[C@H]1[C@@H]3CCC4CCCC[C@@]4([C@H]3CC2)C
- Cas Id
- 24887-75-0
- Ob Score
- 32.4990
- Mol Logp
- 5.8093
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5150
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Androstane
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Androstane
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Androstane
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Androstane
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Androstane
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Androstane
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(5R,8S,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
Role
alias
Source
TCMBank
Preferred
No
Name
(8S-(8alpha,9beta,10alpha,13alpha,14beta))-Hexadecahydro-10,13-dimethyl-1H-cyclopenta(a)phenanthrene
Role
alias
Source
HERB_v2
Preferred
No
Name
(8S-(8alpha,9beta,10alpha,13alpha,14beta))-Hexadecahydro-10,13-dimethyl-1H-cyclopenta(a)phenanthrene
Role
alias
Source
itcmdb_public
Preferred
No
Name
1H-Cyclopenta(a)phenanthrene, hexadecahydro-10,13-dimethyl-, (8S-(8alpha,9beta,10alpha,13alpha,14beta))-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1H-Cyclopenta(a)phenanthrene, hexadecahydro-10,13-dimethyl-, (8S-(8alpha,9beta,10alpha,13alpha,14beta))-
Role
alias
Source
HERB_v2
Preferred
No
Name
24887-75-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
24887-75-0
Role
alias
Source
TCMBank
Preferred
No
Name
24887-75-0
Role
alias
Source
HERB_v2
Preferred
No
Name
438-22-2
Role
alias
Source
TCMBank
Preferred
No
Name
5 alpha-androstane
Role
alias
Source
HERB_v2
Preferred
No
Name
5 alpha-androstane
Role
alias
Source
itcmdb_public
Preferred
No
Name
5.alpha.,14.alpha.-Androstane
Role
alias
Source
TCMBank
Preferred
No
Name
5.alpha.-Androstan
Role
alias
Source
TCMBank
Preferred
No
Name
5.alpha.-Androstane
Role
alias
Source
TCMBank
Preferred
No
Name
A0887_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
ANDROSTANE [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
ANDROSTANE [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
Aetioallocholan
Role
alias
Source
TCMBank
Preferred
No
Name
Aetioallocholane
Role
alias
Source
TCMBank
Preferred
No
Name
Androstane (VAN)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Androstane (VAN)
Role
alias
Source
HERB_v2
Preferred
No
Name
Androstane, (5.alpha.)-
Role
alias
Source
TCMBank
Preferred
No
Name
C01554
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:28859
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:35509
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:35509
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID40179587
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID40179587
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 207-116-2
Role
alias
Source
TCMBank
Preferred
No
Name
Etioallocholane
Role
alias
Source
TCMBank
Preferred
No
Name
LMST02020056
Role
alias
Source
TCMBank
Preferred
No
Name
NSC49000
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(5R,8S,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene(8S-(8alpha,9beta,10alpha,13alpha,14beta))-Hexadecahydro-10,13-dimethyl-1H-cyclopenta(a)phenanthrene1H-Cyclopenta(a)phenanthrene, hexadecahydro-10,13-dimethyl-, (8S-(8alpha,9beta,10alpha,13alpha,14beta))-24887-75-0438-22-25 alpha-androstane5.alpha.,14.alpha.-Androstane5.alpha.-Androstan5.alpha.-AndrostaneA0887_SIGMAANDROSTANE [MI]AetioallocholanAetioallocholaneAndrostane (VAN)Androstane, (5.alpha.)-C01554CHEBI:28859CHEBI:35509DTXSID40179587EINECS 207-116-2EtioallocholaneLMST02020056NSC49000
Cross References
Trusted external identifiers retained for this final record.
Cas
24887-75-0
Herb
HBIN016033
Tcmsp
MOL003790
Sym Map
SMIT05809
Pub Chem
6857536
Tcmbank
TCMBANKIN008085
Etcm Ingredient
Androstane
Itcmdb Generated
ITX-INGREDIENT-C3B4BDB781D2
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C19H32/c1-18-11-5-7-16(18)15-9-8-14-6-3-4-12-19(14,2)17(15)10-13-18/h14-17H,3-13H2,1-2H3/t14?,15-,16-,17-,18-,19-/m0/s1
Mol Wt
260.4649999999999
Cas Id
24887-75-0
Smiles
CC12CCCC1C3CCC4CCCCC4(C3CC2)C
Mol Log P
5.809300000000006
Version
v1,v2
In Ch Ikey
QZLYKIGBANMMBK-FZFXZXLVSA-N
Ob Score
32.49932.49900016
Suppress
0
Num Hdonors
0
Drug Likeness
0.515
Num Hacceptors
0
Isomeric Smiles
C[C@@]12CCC[C@H]1[C@@H]3CCC4CCCC[C@@]4([C@H]3CC2)C
Molecule Weight
260.51
Canonical Smiles
CC12CCCC1C3CCC4CCCCC4(C3CC2)C
Herb Alias Names
24887-75-05 alpha-androstaneAndrostane (VAN)CHEBI:35509DTXSID40179587(8S-(8alpha,9beta,10alpha,13alpha,14beta))-Hexadecahydro-10,13-dimethyl-1H-cyclopenta(a)phenanthrene1H-Cyclopenta(a)phenanthrene, hexadecahydro-10,13-dimethyl-, (8S-(8alpha,9beta,10alpha,13alpha,14beta))-1H-Cyclopenta[a]phenanthrene, hexadecahydro-10,13-dimethyl-, [8S-(8.alpha.,9.beta.,10.alpha.,13.alpha.,14.beta.)]-ANDROSTANE [MI]
Molecular Weight
260.250
Molecular Weight
260.46
Molecular Formula
C19H32
Molecular Formula
C19H32
Molecular Formula
C19H32
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.578
Quantitative Estimate Of Drug Likeness（Qed）
0.515